3-methyl-6-thia-3-azabicyclo[3.1.1]heptane

C6H11NS — CID 145026509

IUPAC3-methyl-6-thia-3-azabicyclo[3.1.1]heptane
SMILESCN1CC2CC(C1)S2
InChIInChI=1S/C6H11NS/c1-7-3-5-2-6(4-7)8-5/h5-6H,2-4H2,1H3
InChIKeyDWJUDSOQNRPMGZ-UHFFFAOYSA-N
MW129.23 g/mol
LogP0.81
Rot. Bonds

About 3-methyl-6-thia-3-azabicyclo[3.1.1]heptane

3-methyl-6-thia-3-azabicyclo[3.1.1]heptane (PubChem CID 145026509) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 3-methyl-6-thia-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-methyl-6-thia-3-azabicyclo[3.1.1]heptane
PubChem CID145026509
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name3-methyl-6-thia-3-azabicyclo[3.1.1]heptane
SMILESCN1CC2CC(C1)S2
InChIInChI=1S/C6H11NS/c1-7-3-5-2-6(4-7)8-5/h5-6H,2-4H2,1H3
InChIKeyDWJUDSOQNRPMGZ-UHFFFAOYSA-N
XLogP0.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-thia-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 3-methyl-6-thia-3-azabicyclo[3.1.1]heptane (CID 145026509) is 3-methyl-6-thia-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-methyl-6-thia-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 3-methyl-6-thia-3-azabicyclo[3.1.1]heptane is CN1CC2CC(C1)S2.
What is the InChIKey of 3-methyl-6-thia-3-azabicyclo[3.1.1]heptane?
The InChIKey is DWJUDSOQNRPMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-7-3-5-2-6(4-7)8-5/h5-6H,2-4H2,1H3.
What are the key properties of 3-methyl-6-thia-3-azabicyclo[3.1.1]heptane?
3-methyl-6-thia-3-azabicyclo[3.1.1]heptane has a molecular weight of 129.23 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-thia-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 145026509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).